Information card for entry 7037618

Structure parameters

• Formula: C52 H40 Cu4 F4 N4 O12
• Calculated formula: C52 H40 Cu4 F4 N4 O12
• SMILES: [Cu]1234[O](Cc5[n]1cccc5)[Cu]15([O]([Cu]6([O]([Cu]7([O]=C(O2)c2ccc(F)cc2)([O]14Cc1[n]7cccc1)OC(=O)c1ccc(F)cc1)Cc1[n]6cccc1)OC(=O)c1ccc(F)cc1)Cc1[n]5cccc1)[O]=C(O3)c1ccc(F)cc1
• Title of publication: Copper(ii) cubanes with a {Cu4O} core and well defined S = 1 ground state.
• Authors of publication: Escuer, A.; Mayans, J.; Font-Bardia, M
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2016
• Journal volume: 45
• Journal issue: 4
• Pages of publication: 1604 - 1613
• a: 38.53 ± 0.003 Å
• b: 13.5293 ± 0.0011 Å
• c: 19.4464 ± 0.0014 Å
• α: 90°
• β: 92.806 ± 0.004°
• γ: 90°
• Cell volume: 10124.9 ± 1.4 ų
• Cell temperature: 302 ± 2 K
• Ambient diffraction temperature: 302 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.079
• Residual factor for significantly intense reflections: 0.0485
• Weighted residual factors for significantly intense reflections: 0.1265
• Weighted residual factors for all reflections included in the refinement: 0.1472
• Goodness-of-fit parameter for all reflections included in the refinement: 1.083
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No